Machine learning surrogates for molecular dynamics simulations of soft materials
Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC)
methods are powerful tools to investigate and extract the microscopic mechanisms …
methods are powerful tools to investigate and extract the microscopic mechanisms …
Machine learning for parameter auto-tuning in molecular dynamics simulations: Efficient dynamics of ions near polarizable nanoparticles
JCS Kadupitiya, GC Fox… - The International Journal …, 2020 - journals.sagepub.com
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained
models is extremely challenging due to the need to solve the Poisson equation at every …
models is extremely challenging due to the need to solve the Poisson equation at every …
Integrating machine learning with hpc-driven simulations for enhanced student learning
V Jadhao, JCS Kadupitiya - 2020 IEEE/ACM Workshop on …, 2020 - ieeexplore.ieee.org
We explore the idea of integrating machine learning (ML) with high performance computing
(HPC)-driven simulations to address challenges in using simulations to teach computational …
(HPC)-driven simulations to address challenges in using simulations to teach computational …
[图书][B] Enhancing Molecular Dynamics Simulations with Machine Learning and Advanced Cyberinfrastructure
JCSK Kadupitige - 2022 - search.proquest.com
Molecular dynamics simulations accelerated by high-performance computing methods are
powerful tools for investigating and extracting the microscopic mechanisms characterizing …
powerful tools for investigating and extracting the microscopic mechanisms characterizing …
[PDF][PDF] Enhancing Nanoscale Simulations with Machine Learning and Advanced Cyberinfrastructure
JCSK Kadupitige - 2021 - academia.edu
Molecular dynamics (MD) simulations accelerated by high-performance computing methods
are powerful tools for investigating and extracting the microscopic mechanisms …
are powerful tools for investigating and extracting the microscopic mechanisms …
[PDF][PDF] Survey on Deep Learning Models for Time Series Data
Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC)
methods are powerful tools for investigating and extracting the microscopic mechanisms …
methods are powerful tools for investigating and extracting the microscopic mechanisms …
[PDF][PDF] Machine Learning Molecular Dynamics Simulations for Enhanced Student Learning
Molecular dynamics (MD) simulations accelerated by the use of high-performance
computing (HPC) have enabled the understanding of microscopic mechanisms underlying …
computing (HPC) have enabled the understanding of microscopic mechanisms underlying …